GENERAL INFO

Title: 000154928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.046648187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4698 -0.9617 -2.3547 2.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0130 -59.6090 -72.6420 10.4032 0.9185 -1.5092

JOB |

Energies

Energy Value Units
SCF Done: -659.046644060 Eh
Zero-point correction 0.131453 Eh
Thermal correction to Energy 0.144724 Eh
Thermal correction to Enthalpy 0.145668 Eh
Thermal correction to Gibbs Free Energy 0.088928 Eh
Sum of electronic and zero-point Energies -658.915191 Eh
Sum of electronic and thermal Energies -658.901920 Eh
Sum of electronic and thermal Enthalpies -658.900976 Eh
Sum of electronic and thermal Free Energies -658.957716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5038 1.0341 -2.3020 2.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5170 -59.4627 -72.4680 10.3359 -0.7181 1.8175

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